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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Androgen Receptor' and Ligand = 'BDBM50156509'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (Human))
BDBM50156509
PNG
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)
Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1
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120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHT from androgen receptor of human MDA-453 cells


Bioorg Med Chem Lett 14: 6107-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.049
BindingDB Entry DOI: 10.7270/Q2T1533W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50156509
PNG
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)
Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1
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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against androgen receptor of MDA-453 cells


Bioorg Med Chem Lett 14: 6107-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.049
BindingDB Entry DOI: 10.7270/Q2T1533W
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50156509
PNG
(4-((1S,6R,7S)-8-Benzoyl-3,5-dioxo-2,4,8-triaza-tri...)
Show SMILES Oc1c2[C@@H]3C[C@@H](CN3C(=O)c3ccccc3)n2c(=O)n1-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17,31H,9,11H2/t15-,17-/m0/s1
PDB
MMDB

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KEGG

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro antagonistic activity against mutant androgen receptor of LNCap cells


Bioorg Med Chem Lett 14: 6107-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.049
BindingDB Entry DOI: 10.7270/Q2T1533W
More data for this
Ligand-Target Pair